68470595
  -OEChem-02102013143D

 41 43  0     1  0  0  0  0  0999 V2000
   -3.8608   -0.7289   -2.3890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.0780    0.1893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    2.8865   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.1341   -0.9417 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6514    0.2196   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475   -1.9976    0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1439    0.5925   -0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3596   -0.4160    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8213   -1.8738    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.0586    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -1.4105    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    2.0368    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.2951    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -1.4564   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.5314   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    0.0516    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -0.4211   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.1622    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    4.2534   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -0.0741    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    0.9466   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -3.0507    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.5497   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -0.1868    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -2.5052    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -2.2880   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    0.7263    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.2622    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -1.9020    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.5209    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    2.3174    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    2.1576    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -0.7822   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -2.4714   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -1.3921   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.8012   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.2393    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    0.4335    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    4.8561   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    4.4029    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    4.5770   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PGYDXVBZYKQYCS-VPWBDBDCSA-N/SDF?record_type=3d

> <SMILES>
COC[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/t11-,12+,13+,16+/m0/s1

> <INCHI_KEY>
PGYDXVBZYKQYCS-VPWBDBDCSA-N

> <FORMULA>
C16H21Cl2NO

> <MOLECULAR_WEIGHT>
314.25

> <EXACT_MASS>
313.1000197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982545890114896

> <JCHEM_AVERAGE_POLARIZABILITY>
33.65827460788529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.807757066

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.7573436086568

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
1

$$$$